5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C11H12BrN3S — CID 135756610

IUPAC5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2ccc(Br)cc2)CS1
InChIInChI=1S/C11H12BrN3S/c1-2-13-11-15-14-10(7-16-11)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyRQYNSGFDNVROFE-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.87
Rot. Bonds2

About 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135756610) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135756610
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2ccc(Br)cc2)CS1
InChIInChI=1S/C11H12BrN3S/c1-2-13-11-15-14-10(7-16-11)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyRQYNSGFDNVROFE-UHFFFAOYSA-N
XLogP2.87
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135756610) is 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC/N=C1/NN=C(c2ccc(Br)cc2)CS1.
What is the InChIKey of 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RQYNSGFDNVROFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-2-13-11-15-14-10(7-16-11)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15).
What are the key properties of 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 298.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135756610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).